ChemSpider 2D Image | 2-Hydrazino-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one | C14H16N4O

2-Hydrazino-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID721799

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Hydrazino-5,5-dimethyl-5,6-dihydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
2-Hydrazino-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
2-Hydrazino-5,5-diméthyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
2-Hydrazino-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
Benzo[h]quinazolin-4(1H)-one, 2-hydrazinyl-5,6-dihydro-5,5-dimethyl- [ACD/Index Name]
Benzo[h]quinazolin-4(3H)-one, 2-hydrazinyl-5,6-dihydro-5,5-dimethyl-
2-Hydrazino-5,5-dimethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
2-hydrazinyl-5,5-dimethyl-1,6-dihydrobenzo[h]quinazolin-4-one
2-hydrazinyl-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
302557-75-1 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00288966 [DBID]
ZINC00346284 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±31.5 °C
    Index of Refraction: 1.704
    Molar Refractivity: 71.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.36
    ACD/KOC (pH 5.5): 268.43
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.36
    ACD/KOC (pH 7.4): 268.44
    Polar Surface Area: 80 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 184.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1284
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4963
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1608
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1385 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.409 (BCF = 2.566)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.126E+013  hours   (2.553E+012 days)
    Half-Life from Model Lake : 6.683E+014  hours   (2.785E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13e-008       1.47         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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